ADF2010 released

20 August 2013

SCM is pleased to announce the release of the 2010 version of ADF, BAND, and COSMO-RS.

This release extends the functionality of ADF and BAND with the enhancement of SCF and geometry optimization routines as well as the ability to compute more spectroscopic properties. The shared memory option for ADF enables larger calculations, and the direct fit option for BAND allows for calculations to complete more quickly. Our COSMO-RS code has been enhanced with a library of over 1800 common fluids for which thermodynamic properties can be rapidly computed. General usability has been improved with our graphical user interfaces, particularly the ability to import and export structures.

The direct fit option as well as shared memory capabilities mean that computations on larger periodic systems are now practical with BAND. An example of such a system, a large metal complex on a titanium dioxide surface, is depicted on the left.

COSMO-RS for fluid thermodynamics

The COSMO-RS database ADFCRS-2010 has been created, eliminating the need for time consuming DFT calculations for over 1800 common molecules

A fast approximation introduced for COSMO-RS calculations has been implemented

The COSMO cavity construction in ADF has been made more numerically stable

The ADF-GUI now has easier to use recommended settings to produce more accurate COSMO result files

The COSMO-RS GUI has been improved for easier usage with many compounds

ADF/BAND-GUIs – graphical interfaces

Graphics are improved and render more quickly, particularly for large molecules

Copy-Paste structures between different GUI modules (ADF, BAND)

Paste XYZ coordinates or SMILES strings into molecule editor, molecule will be created automatically

Supports most new features implemented in ADF and BAND

ADF2010 is currently available for Windows (7, Vista, XP; 64 or 32 bit), Mac (OS X 10.5+; 32 bit) and various Linux and Unix operating systems (64 or 32 bit). Other popular platforms will be added in the near future as soon as the binaries have been prepared and properly tested.